5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile

C21H16FN7O — CID 155788017

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cnn1
InChIInChI=1S/C21H16FN7O/c1-12-6-13(8-26-28-12)16-9-24-21(29-11-14(7-23)27-20(16)29)25-10-17-15-4-5-30-19(15)3-2-18(17)22/h2-3,6,8-9,11H,4-5,10H2,1H3,(H,24,25)
InChIKeyGFEAHOVOZGDKPN-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.05
Rot. Bonds4

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile (PubChem CID 155788017) has the molecular formula C21H16FN7O and a molecular weight of 401.41 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile
PubChem CID155788017
Molecular FormulaC21H16FN7O
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cnn1
InChIInChI=1S/C21H16FN7O/c1-12-6-13(8-26-28-12)16-9-24-21(29-11-14(7-23)27-20(16)29)25-10-17-15-4-5-30-19(15)3-2-18(17)22/h2-3,6,8-9,11H,4-5,10H2,1H3,(H,24,25)
InChIKeyGFEAHOVOZGDKPN-UHFFFAOYSA-N
XLogP3.05
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile (CID 155788017) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cnn1.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
The InChIKey is GFEAHOVOZGDKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O/c1-12-6-13(8-26-28-12)16-9-24-21(29-11-14(7-23)27-20(16)29)25-10-17-15-4-5-30-19(15)3-2-18(17)22/h2-3,6,8-9,11H,4-5,10H2,1H3,(H,24,25).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile has a molecular weight of 401.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(6-methylpyridazin-4-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155788017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).